mirror of https://github.com/triqs/dft_tools
218 lines
4.3 KiB
Plaintext
218 lines
4.3 KiB
Plaintext
Title
|
|
P LATTICE,NONEQUIV.ATOMS: 3221_Pm-3m
|
|
MODE OF CALC=RELA unit=bohr
|
|
7.260500 7.260500 7.260500 90.000000 90.000000 90.000000
|
|
ATOM 1: X=0.50000000 Y=0.50000000 Z=0.50000000
|
|
MULT= 1 ISPLIT= 2
|
|
Sr NPT= 781 R0=0.00001000 RMT= 2.50000 Z: 38.0
|
|
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
|
|
0.0000000 1.0000000 0.0000000
|
|
0.0000000 0.0000000 1.0000000
|
|
ATOM 2: X=0.00000000 Y=0.00000000 Z=0.00000000
|
|
MULT= 1 ISPLIT= 2
|
|
V NPT= 781 R0=0.00005000 RMT= 1.91 Z: 23.0
|
|
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
|
|
0.0000000 1.0000000 0.0000000
|
|
0.0000000 0.0000000 1.0000000
|
|
ATOM -3: X=0.50000000 Y=0.00000000 Z=0.00000000
|
|
MULT= 3 ISPLIT=-2
|
|
-3: X=0.00000000 Y=0.50000000 Z=0.00000000
|
|
-3: X=0.00000000 Y=0.00000000 Z=0.50000000
|
|
O NPT= 781 R0=0.00010000 RMT= 1.70 Z: 8.0
|
|
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
|
|
0.0000000 1.0000000 0.0000000
|
|
-1.0000000 0.0000000 0.0000000
|
|
48 NUMBER OF SYMMETRY OPERATIONS
|
|
-1 0 0 0.00000000
|
|
0-1 0 0.00000000
|
|
0 0-1 0.00000000
|
|
1
|
|
-1 0 0 0.00000000
|
|
0-1 0 0.00000000
|
|
0 0 1 0.00000000
|
|
2
|
|
-1 0 0 0.00000000
|
|
0 0-1 0.00000000
|
|
0-1 0 0.00000000
|
|
3
|
|
-1 0 0 0.00000000
|
|
0 0 1 0.00000000
|
|
0-1 0 0.00000000
|
|
4
|
|
-1 0 0 0.00000000
|
|
0 0-1 0.00000000
|
|
0 1 0 0.00000000
|
|
5
|
|
-1 0 0 0.00000000
|
|
0 0 1 0.00000000
|
|
0 1 0 0.00000000
|
|
6
|
|
-1 0 0 0.00000000
|
|
0 1 0 0.00000000
|
|
0 0-1 0.00000000
|
|
7
|
|
-1 0 0 0.00000000
|
|
0 1 0 0.00000000
|
|
0 0 1 0.00000000
|
|
8
|
|
0-1 0 0.00000000
|
|
-1 0 0 0.00000000
|
|
0 0-1 0.00000000
|
|
9
|
|
0-1 0 0.00000000
|
|
-1 0 0 0.00000000
|
|
0 0 1 0.00000000
|
|
10
|
|
0 0-1 0.00000000
|
|
-1 0 0 0.00000000
|
|
0-1 0 0.00000000
|
|
11
|
|
0 0 1 0.00000000
|
|
-1 0 0 0.00000000
|
|
0-1 0 0.00000000
|
|
12
|
|
0 0-1 0.00000000
|
|
-1 0 0 0.00000000
|
|
0 1 0 0.00000000
|
|
13
|
|
0 0 1 0.00000000
|
|
-1 0 0 0.00000000
|
|
0 1 0 0.00000000
|
|
14
|
|
0 1 0 0.00000000
|
|
-1 0 0 0.00000000
|
|
0 0-1 0.00000000
|
|
15
|
|
0 1 0 0.00000000
|
|
-1 0 0 0.00000000
|
|
0 0 1 0.00000000
|
|
16
|
|
0-1 0 0.00000000
|
|
0 0-1 0.00000000
|
|
-1 0 0 0.00000000
|
|
17
|
|
0-1 0 0.00000000
|
|
0 0 1 0.00000000
|
|
-1 0 0 0.00000000
|
|
18
|
|
0 0-1 0.00000000
|
|
0-1 0 0.00000000
|
|
-1 0 0 0.00000000
|
|
19
|
|
0 0 1 0.00000000
|
|
0-1 0 0.00000000
|
|
-1 0 0 0.00000000
|
|
20
|
|
0 0-1 0.00000000
|
|
0 1 0 0.00000000
|
|
-1 0 0 0.00000000
|
|
21
|
|
0 0 1 0.00000000
|
|
0 1 0 0.00000000
|
|
-1 0 0 0.00000000
|
|
22
|
|
0 1 0 0.00000000
|
|
0 0-1 0.00000000
|
|
-1 0 0 0.00000000
|
|
23
|
|
0 1 0 0.00000000
|
|
0 0 1 0.00000000
|
|
-1 0 0 0.00000000
|
|
24
|
|
0-1 0 0.00000000
|
|
0 0-1 0.00000000
|
|
1 0 0 0.00000000
|
|
25
|
|
0-1 0 0.00000000
|
|
0 0 1 0.00000000
|
|
1 0 0 0.00000000
|
|
26
|
|
0 0-1 0.00000000
|
|
0-1 0 0.00000000
|
|
1 0 0 0.00000000
|
|
27
|
|
0 0 1 0.00000000
|
|
0-1 0 0.00000000
|
|
1 0 0 0.00000000
|
|
28
|
|
0 0-1 0.00000000
|
|
0 1 0 0.00000000
|
|
1 0 0 0.00000000
|
|
29
|
|
0 0 1 0.00000000
|
|
0 1 0 0.00000000
|
|
1 0 0 0.00000000
|
|
30
|
|
0 1 0 0.00000000
|
|
0 0-1 0.00000000
|
|
1 0 0 0.00000000
|
|
31
|
|
0 1 0 0.00000000
|
|
0 0 1 0.00000000
|
|
1 0 0 0.00000000
|
|
32
|
|
0-1 0 0.00000000
|
|
1 0 0 0.00000000
|
|
0 0-1 0.00000000
|
|
33
|
|
0-1 0 0.00000000
|
|
1 0 0 0.00000000
|
|
0 0 1 0.00000000
|
|
34
|
|
0 0-1 0.00000000
|
|
1 0 0 0.00000000
|
|
0-1 0 0.00000000
|
|
35
|
|
0 0 1 0.00000000
|
|
1 0 0 0.00000000
|
|
0-1 0 0.00000000
|
|
36
|
|
0 0-1 0.00000000
|
|
1 0 0 0.00000000
|
|
0 1 0 0.00000000
|
|
37
|
|
0 0 1 0.00000000
|
|
1 0 0 0.00000000
|
|
0 1 0 0.00000000
|
|
38
|
|
0 1 0 0.00000000
|
|
1 0 0 0.00000000
|
|
0 0-1 0.00000000
|
|
39
|
|
0 1 0 0.00000000
|
|
1 0 0 0.00000000
|
|
0 0 1 0.00000000
|
|
40
|
|
1 0 0 0.00000000
|
|
0-1 0 0.00000000
|
|
0 0-1 0.00000000
|
|
41
|
|
1 0 0 0.00000000
|
|
0-1 0 0.00000000
|
|
0 0 1 0.00000000
|
|
42
|
|
1 0 0 0.00000000
|
|
0 0-1 0.00000000
|
|
0-1 0 0.00000000
|
|
43
|
|
1 0 0 0.00000000
|
|
0 0 1 0.00000000
|
|
0-1 0 0.00000000
|
|
44
|
|
1 0 0 0.00000000
|
|
0 0-1 0.00000000
|
|
0 1 0 0.00000000
|
|
45
|
|
1 0 0 0.00000000
|
|
0 0 1 0.00000000
|
|
0 1 0 0.00000000
|
|
46
|
|
1 0 0 0.00000000
|
|
0 1 0 0.00000000
|
|
0 0-1 0.00000000
|
|
47
|
|
1 0 0 0.00000000
|
|
0 1 0 0.00000000
|
|
0 0 1 0.00000000
|
|
48
|